(5R,8S)-7-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C38H63N5O6S — CID 67299878

About (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

(5R,8S)-7-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 67299878) has the molecular formula C38H63N5O6S and a molecular weight of 718.02 g/mol. Its IUPAC name is (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

• Compound Name: (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 67299878
• Molecular Formula: C38H63N5O6S
• Molecular Weight: 718.02 g/mol
• Exact Mass: 717.45
• IUPAC Name: (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• SMILES: CCCC1(S(=O)(=O)NC(=O)[C@@]2(NC(=O)[C@@H]3C[C@@]4(CN3C(=O)[C@@H](NC(=O)[C@@H](N)C3CCCCC3)C(C)(C)C)C(C)(C)C43CCC3)C[C@@H]2CC)CC1
• InChI: InChI=1S/C38H63N5O6S/c1-8-16-35(19-20-35)50(48,49)42-32(47)38(21-25(38)9-2)41-29(44)26-22-37(34(6,7)36(37)17-13-18-36)23-43(26)31(46)28(33(3,4)5)40-30(45)27(39)24-14-11-10-12-15-24/h24-28H,8-23,39H2,1-7H3,(H,40,45)(H,41,44)(H,42,47)/t25-,26-,27-,28+,37+,38+/m0/s1
• InChIKey: ZPTYESSLGYGDIG-CETSKEDKSA-N
• XLogP: 4.29
• TPSA: 167.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.02
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The IUPAC name of (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 67299878) is (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

What is the SMILES notation for (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The canonical SMILES for (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is CCCC1(S(=O)(=O)NC(=O)[C@@]2(NC(=O)[C@@H]3C[C@@]4(CN3C(=O)[C@@H](NC(=O)[C@@H](N)C3CCCCC3)C(C)(C)C)C(C)(C)C43CCC3)C[C@@H]2CC)CC1.

What is the InChIKey of (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The InChIKey is ZPTYESSLGYGDIG-CETSKEDKSA-N. The full InChI is InChI=1S/C38H63N5O6S/c1-8-16-35(19-20-35)50(48,49)42-32(47)38(21-25(38)9-2)41-29(44)26-22-37(34(6,7)36(37)17-13-18-36)23-43(26)31(46)28(33(3,4)5)40-30(45)27(39)24-14-11-10-12-15-24/h24-28H,8-23,39H2,1-7H3,(H,40,45)(H,41,44)(H,42,47)/t25-,26-,27-,28+,37+,38+/m0/s1.

What are the key properties of (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

(5R,8S)-7-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 718.02 g/mol, XLogP of 4.29, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 67299878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).